Description: This series of presentations is a collaboration between NVIDIA and PET, addressing four applications that have both a large user base and a significant computational impact using NVIDIA GPUs: LAMMPS, NAMD, VASP, and Quantum Espresso. In addition to a discussion of features, algorithms, and performance, practical details are included about how to take advantage of the GPU capabilities of the codes on HPCMP systems including the use of NVIDIA NGC containers.
| Presenter(s): Dr. Kristopher Keipert, NVIDIA and Dr. Gary Kedziora, GDIT/PET Location: Webcast Date & Time: January 12 - February 2, 2023, 2:00p - 3:00p ET |
Controlled by: DoD HPCMP Controlled by: PET Program CUI Category: OPSEC Limited Dissemination Control: FEDCON POC: Mr. Ronald Hedgepeth, pet@hpc.mil |
CUI
LAMMPS NAMD VASP Quantum Espresso
Description: A two day training course consisting of a 1 day introduction to the tools and functionality availability in materials Visualizer, the core module in the Materials Studio suite of software, a 1/2 day orientation on Discover and Forcite, and a 1/2 day orientation on MesoDyn and DPD.
Presenter: Nick Reynolds, Accelrys
Date/Location: August 21-22, 2012, ARL/APG
Distribution Statement D. Distribution limited to the Department of Defense and U.S. DoD contractors only, for administrative or operational use, 22 August 2012. Other requests for this document shall be referred to the High Performance Modernization Office, 10501 Furnace Road, Suite 101, Lorton, VA 22079.
Description: Python presentation of Workflow code for high throughput computing with VASP, based on the Materials Project infrastructure software
Presenter: Dr. Gary Kedziora, Engility Corp.
Date: January 6, 2016
Distribution Statement A. Approved for public release.
Key Words: Brown Bag Python Workflow